2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane

C16H23ClO2 — CID 83940660

IUPAC2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane
SMILESCCOc1c(C)cc(Cl)c(C)c1CC(C)C1OC1C
InChIInChI=1S/C16H23ClO2/c1-6-18-16-10(3)8-14(17)11(4)13(16)7-9(2)15-12(5)19-15/h8-9,12,15H,6-7H2,1-5H3
InChIKeyPSMDHPRNGDHZFN-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.32
Rot. Bonds5

About 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane

2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane (PubChem CID 83940660) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane.

Molecular Properties

Compound Name2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane
PubChem CID83940660
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane
SMILESCCOc1c(C)cc(Cl)c(C)c1CC(C)C1OC1C
InChIInChI=1S/C16H23ClO2/c1-6-18-16-10(3)8-14(17)11(4)13(16)7-9(2)15-12(5)19-15/h8-9,12,15H,6-7H2,1-5H3
InChIKeyPSMDHPRNGDHZFN-UHFFFAOYSA-N
XLogP4.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-2-methylhex-3-enyl]benzene
CID 83940649
2-[1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-2-yl]-3-ethyloxirane
CID 83937936
1-amino-4-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-ol
CID 83940650
4-amino-1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)pentan-3-ol
CID 83940663
6-(5-chloro-2-ethoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 83940616
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
2-(aminomethyl)-4-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-ol
CID 83940579
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
CID 83940614
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
CID 83940733
2-[1-(2,5-diethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83942873
3-chloro-2-ethoxy-5,6-dimethylbenzaldehyde
CID 171085182

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane?
The IUPAC name of 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane (CID 83940660) is 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane.
What is the SMILES notation for 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane?
The canonical SMILES for 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane is CCOc1c(C)cc(Cl)c(C)c1CC(C)C1OC1C.
What is the InChIKey of 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane?
The InChIKey is PSMDHPRNGDHZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-6-18-16-10(3)8-14(17)11(4)13(16)7-9(2)15-12(5)19-15/h8-9,12,15H,6-7H2,1-5H3.
What are the key properties of 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane?
2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane has a molecular weight of 282.81 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane is sourced from PubChem (CID 83940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).